VMD-L Mailing List

From: Berit Hinnemann (bhinnema_at_Princeton.EDU)
Date: Mon May 22 2006 - 18:29:12 CDT

Hi all,

 

I would like to simulate charge density differences calculated with VASP
(CHG file) with VMD and I therefore need to write a function that converts
the VASP format to Gaussian Cube (if anybody has done this already, I would
be grateful for any hints on this). Can vmd handle non-orthogonal unit cells
(I have a hexagonal unit cell)? Where in the vmd pages can I find a
description on how exactly the cube file should look like? I have looked
around on the vmd website but I am unsure about several things, e.g.
cartesian/atomic units and requirements on the orientation of the unit cell.

 

Any hints would be greatly appreciated. Thanks, Berit

 

Berit Hinnemann, Ph.D.
Princeton University
Department of Mechanical and Aerospace Engineering
D310 Engineering Quadrangle
Princeton, NJ 08544
email: bhinnema_at_princeton.edu
tel: (609)-258-2651
fax: (609)-258-5877